
 CHEMBL1809017

 58 63  0  0  0  0  0  0  0  0999 V2000
   -0.9257   -0.6463   -1.9390 C   0  0  0  0  0
   -0.0684   -1.7710   -2.5042 C   0  0  0  0  0
    1.1153   -1.8132   -1.5472 C   0  0  0  0  0
    1.2546   -0.4430   -1.0800 N   0  0  0  0  0
    0.1091    0.3637   -1.4673 C   0  0  0  0  0
    2.2719    0.0974   -0.3158 C   0  0  0  0  0
    2.2232    1.2721    0.0492 O   0  0  0  0  0
    3.4408   -0.8324    0.0443 C   0  0  0  0  0
    4.2292   -0.3572    1.3470 C   0  0  0  0  0
    6.1333   -0.4964    1.1860 N   0  0  0  0  0
    5.9498   -1.7455    1.0119 C   0  0  0  0  0
    6.0113   -1.2264    2.8255 C   0  0  0  0  0
    5.8078    0.6262    2.9847 C   0  0  0  0  0
    5.7964    1.5282    4.0184 C   0  0  0  0  0
    5.6215    2.8192    3.4884 N   0  0  0  0  0
    5.5115    2.8737    2.1007 C   0  0  0  0  0
    5.3482    3.9059    1.1667 C   0  0  0  0  0
    5.2673    3.5899   -0.2327 C   0  0  0  0  0
    5.3321    2.2907   -0.7900 C   0  0  0  0  0
    5.4930    1.2222    0.0713 C   0  0  0  0  0
    5.5948    1.5840    1.6488 C   0  0  0  0  0
    5.6114   -0.5607   -0.4402 C   0  0  0  0  0
    4.4649   -0.9078   -1.0520 C   0  0  0  0  0
    7.6320   -0.2445    1.0762 C   0  0  0  0  0
    8.4189   -1.2032    1.1090 O   0  0  0  0  0
    8.1213    1.0369    0.9459 N   0  0  0  0  0
    9.4629    1.4698    0.8288 C   0  0  0  0  0
   10.5853    0.6472    0.9501 C   0  0  0  0  0
   11.8719    1.1784    0.8025 C   0  0  0  0  0
   12.0352    2.5318    0.5379 C   0  0  0  0  0
   10.9361    3.3692    0.4199 C   0  0  0  0  0
    9.6532    2.8382    0.5678 C   0  0  0  0  0
   13.2680    3.0357    0.3950 F   0  0  0  0  0
   -1.6214   -0.2270   -2.6709 H   0  0  0  0  0
   -1.5057   -1.0159   -1.0847 H   0  0  0  0  0
    0.2726   -1.5053   -3.5120 H   0  0  0  0  0
   -0.5986   -2.7255   -2.5614 H   0  0  0  0  0
    0.8999   -2.4440   -0.6779 H   0  0  0  0  0
    2.0292   -2.1660   -2.0302 H   0  0  0  0  0
   -0.2476    0.9757   -0.6333 H   0  0  0  0  0
    0.4260    1.0228   -2.2833 H   0  0  0  0  0
    3.0440   -1.8344    0.2513 H   0  0  0  0  0
    3.9195   -1.1042    2.0952 H   0  0  0  0  0
    3.7902    0.5683    1.7392 H   0  0  0  0  0
    6.7700   -2.4161    0.7529 H   0  0  0  0  0
    7.0031   -1.4364    3.2562 H   0  0  0  0  0
    5.2262   -1.7088    3.4211 H   0  0  0  0  0
    5.9014    1.4035    5.0870 H   0  0  0  0  0
    5.5837    3.6427    4.0698 H   0  0  0  0  0
    5.2733    4.9419    1.4864 H   0  0  0  0  0
    5.1315    4.4251   -0.9227 H   0  0  0  0  0
    5.2537    2.1377   -1.8599 H   0  0  0  0  0
    4.4316   -1.8671   -1.5659 H   0  0  0  0  0
    7.4755    1.7853    0.7991 H   0  0  0  0  0
   10.4970   -0.4131    1.1606 H   0  0  0  0  0
   12.7435    0.5384    0.8926 H   0  0  0  0  0
   11.0798    4.4242    0.2120 H   0  0  0  0  0
    8.7999    3.5057    0.4690 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 23  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 24  1  0  0  0
 10 11  1  0  0  0
 11 22  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 12 13  1  0  0  0
 12 46  1  0  0  0
 12 47  1  0  0  0
 13 14  2  0  0  0
 13 21  1  0  0  0
 14 15  1  0  0  0
 14 48  1  0  0  0
 15 16  1  0  0  0
 15 49  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 50  1  0  0  0
 18 19  2  0  0  0
 18 51  1  0  0  0
 19 20  1  0  0  0
 19 52  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  2  0  0  0
 23 53  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26 54  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 55  1  0  0  0
 29 30  2  0  0  0
 29 56  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  2  0  0  0
 31 57  1  0  0  0
 32 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1809017

>  <PubChem CID>
56677271

>  <Formula>
C26H25FN4O2

>  <Molecular Weight>
444.510000

>  <IUPAC Name>
(6aR,9R)-N-(4-fluorophenyl)-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CCN(C1)C(=O)C2CN(C3CC4=CNC5=CC=CC(=C45)C3=C2)C(=O)NC6=CC=C(C=C6)F

>  <Isomeric SMILES>
C1CCN(C1)C(=O)[C@H]2CN([C@@H]3CC4=CNC5=CC=CC(=C45)C3=C2)C(=O)NC6=CC=C(C=C6)F

>  <InChI Std. ID>
InChI=1S/C26H25FN4O2/c27-18-6-8-19(9-7-18)29-26(33)31-15-17(25(32)30-10-1-2-11-30)12-21-20-4-3-5-22-24(20)16(14-28-22)13-23(21)31/h3-9,12,14,17,23,28H,1-2,10-11,13,15H2,(H,29,33)/t17-,23-/m1/s1

>  <InChI Key>
BHHSURAGESLEOB-UZUQRXQVSA-N

